The tar ball contains two directories:

Directory 1: trajectories

This directory contains the canonical sampling at 300K extracted from replica exchange simulations used to generate the free energy surfaces in the article. 
The trajectories are separated for each photoswitch (PSa, PSb, PSc) at each configuration (E and Z):

	- PSaE_300K.xyz
	- PSaZ_300K.xyz
	- PSbE_300K.xyz
	- PSbZ_300K.xyz
	- PScE_300K.xyz
	- PScZ_300K.xyz



Directory 2: static_computations

This direcotry contains the optimized geometries and energies at different levels of theory presented in the article:

	- B3LYP/
	- DFTB3-D3BJ/
	- PBE0-D3BJ/
	
		- PSa_1.xyz  
		- PSa_TS-boat.xyz   
		- PSb_2.xyz
		- PSb_TS-i.xyz
		- PSc_3.xyz
		- PSc_TS-rot-1.xyz
		- PSa_2.xyz 
		- PSa_TS-i.xyz
		- PSb_3.xyz
		- PSb_TS-rot-1.xyz
		- PSc_4.xyz
		- PSc_TS-rot-3.xyz
		- PSa_3.xyz
		- PSa_TS-rot-1.xyz
		- PSb_4.xyz
		- PSb_TS-rot-3.xyz
		- PSc_5.xyz
		- PSa_4.xyz
		- PSa_TS-rot-3.xyz
		- PSb_5.xyz
		- PSc_1.xyz
		- PSc_TS-boat.xyz
		- PSa_5.xyz
		- PSb_1.xyz
		- PSb_TS-boat.xyz
		- PSc_2.xyz
		- PSc_TS-i.xyz
		- Thermodynamic_data.txt